1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine

C22H29N5O2 — CID 111679252

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H29N5O2/c1-4-23-22(24-13-12-21-26-19-10-5-6-11-20(19)27-21)25-15-16(2)29-18-9-7-8-17(14-18)28-3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyNBBHHNNMJMCSKQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.14
Rot. Bonds9

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine (PubChem CID 111679252) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
PubChem CID111679252
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H29N5O2/c1-4-23-22(24-13-12-21-26-19-10-5-6-11-20(19)27-21)25-15-16(2)29-18-9-7-8-17(14-18)28-3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyNBBHHNNMJMCSKQ-UHFFFAOYSA-N
XLogP3.14
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682541
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111342749
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678961
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109494884
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
CID 111679730
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine (CID 111679252) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine?
The InChIKey is NBBHHNNMJMCSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-23-22(24-13-12-21-26-19-10-5-6-11-20(19)27-21)25-15-16(2)29-18-9-7-8-17(14-18)28-3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine has a molecular weight of 395.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 111679252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).